MMsINC Database Search


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MMsINC code: MMs00095587

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

o1c2c(nc1-c1cc(N)ccc1)cc(N)cc2

InChI:

InChI=1/C13H11N3O/c14-9-3-1-2-8(6-9)13-16-11-7-10(15)4-5-12(11)17-13/h1-7H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5746 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -4.14231	SlogP: 2.6592	Reactive groups: 0

Topological Properties
Globularity: 1.44876e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09868	Sterimol/B3: 2.48774
Sterimol/B4: 6.10912	Sterimol/L: 14.7181

Surface and Volume Properties
Accessible surface: 441.984	Positive charged surface: 275.795	Negative charged surface: 166.189	Volume: 216.375
Hydrophobic surface: 282.832	Hydrophilic surface: 159.152

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.